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LCAO question

  1. Mar 27, 2015 #1
    I would like to understand how LCAO may be used to construct the matrix to be solved for the molecular orbitals of two cases of molecules:

    1) small molecules like H3 (or H3+, HF2-, H2O, CH4, etc.
    2) groups or parts of molecules with delocalized pi-systems (including linear and cyclic hydrocarbons, crown ethers, carboxylate ions, etc.)

    Huckel theory instruction is readily available, but it is only supposed to apply to the case of conjugated pi-systems in hydrocarbons, i.e. a special case of part 2 of what I'm looking for.

    I wish to generalize this, to all very small molecules like the ones I listed, and also to delocalized pi-systems (within the framework of arbitrary larger molecules, which I presume need not be considered to affect that system much).

    Can anyone suggest where I should read or look (Internet sources are welcome too) to find this explanation laid out?
  2. jcsd
  3. Mar 28, 2015 #2


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